English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/148647
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:


Understanding the Influence of the Electronic Structure on the Crystal Structure of a TTF-PTM Radical Dyad

AuthorsVela Llausi, Sergi; Souto Salom, Manuel ; Ratera, Immaculada ; Rovira, Concepció ; Veciana, Jaume
KeywordsDFT calculations
Issue Date29-Dec-2016
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry A 120 (51): 10297-10303 (2016)
AbstractThe understanding of the crystal structure of organic compounds, and its relationship to their physical properties, have become essential to design new advanced molecular materials. In this context, we present a computational study devoted to rationalize the different crystal packing displayed by two closely related organic systems based on the TTF-PTM dyad (TTF = tetrathiafulvalene, PTM = polychlorotriphenylmethane) with almost the same molecular structure but a different electronic one. The radical species (1), with an enhanced electronic donor–acceptor character, exhibits a herringbone packing, whereas the nonradical protonated analogue (2) is organized forming dimers. The stability of the possible polymorphs is analyzed in terms of the cohesion energy of the unit cell, intermolecular interactions between pairs, and molecular flexibility of the dyad molecules. It is observed that the higher electron delocalization in radical compound 1 has a direct influence on the geometry of the molecule, which seems to dictate its preferential crystal structure.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpca.6b11107
Appears in Collections:(ICMAB) Artículos
Files in This Item:
File Description SizeFormat 
Vela_ JPhysChemA_2016_postprint.pdf673,71 kBAdobe PDFThumbnail
Vela_ JPhysChemA_2016_suppl_postprint.pdf443,46 kBAdobe PDFThumbnail
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.